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Compound Detail

CHEMBL1986073

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O=C(COc1ccccc1-c1ccccc1)N/N=C/c1sc(Nc2ccccc2)nc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1986073
Phase Preclinical
Structure Type MOL
InChI Key LKVYIYVCIPSIIU-CVKSISIWSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
5.74
ALogP
6
HBA
2
HBD
75.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19ClN4O2S
MW 462.96
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.64

Activity Summary

EC50 6 meas. best 5.98
IC50 2 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.98 5.2233 1048.0 6
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.04 4.96 9030.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1048.0 nM 5.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 3019.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 6450.0 nM 5.19 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -
SUMO-activating enzyme IC50 = 9030.0 nM 5.04 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Unchecked EC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 11800.0 nM 4.93 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
SUMO-activating enzyme IC50 = 13280.0 nM 4.88 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Unchecked EC50 = 19200.0 nM 4.72 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -

Data from ChEMBL 36 via Core Engine